Quantitative analysis revealed that fluoride solutions have larger correlation lengths than chloride solutions with the same cations but shorter compared to pure water. We find that in all cases, the availability of free, dangling H-bonds at the surface is crucial for the subsequent growth of wetting water films. XAS on liquid water shows a pronounced pre-edge feature with significant intensity, while the spectrum of ice shows only little intensity in this region.

By decomposing the simulated Raman spectrum we can relate the models to the observed ultrafast frequency shifts in recent pump-probe measurements.

: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifsHuang, C., Wikfeldt, K. T., Tokushima, T., Nordlund, D., Harada, Y., Bergmann, U., Niebuhr, M., Weiss, T. M., Horikawa, Y., Leetmaa, M., Ljungberg, M. P., Takahashi, O., Lenz, A., Ojamae, L., Lyubartsev, A. P., Shin, S., Pettersson, L. G., Nilsson, A.Oxygen-oxygen correlations in liquid water: Addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting techniqueWikfeldt, K. T., Leetmaa, M., Mace, A., Nilsson, A., Pettersson, L. G.The role of substrate electrons in the wetting of a metal surfaceSchiros, T., Takahashi, O., Andersson, K. J., Ostrom, H., Pettersson, L. G., Nilsson, A., Ogasawara, H.Preface to special issue on inner-shell spectroscopies applied to water and hydrogen bonds PrefaceTheoretical approximations to X-ray absorption spectroscopy of liquid water and iceLeetmaa, M., Ljungberg, M. P., Lyubartsev, A., Nilsson, A., Pettersson, L. G.Chemical bonding of water to metal surfaces studied with core-level spectroscopiesSchiros, T., Andersson, K. J., Pettersson, L. G., Nilsson, A., Ogasawara, H.X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental viewNilsson, A., Nordlund, D., Waluyo, I., Huang, N., Ogasawara, H., Kaya, S., Bergmann, U., Naeslund, L., Ostrom, H., Wernet, P., Andersson, K. J., Schiros, T., Pettersson, L. G.High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifsTokushima, T., Harada, Y., Horikawa, Y., Takahashi, O., Senba, Y., Ohashi, H., Pettersson, L. G., Nilsson, A., Shin, S.Water Adsorption on alpha-Fe2O3(0001) at near Ambient ConditionsYamamoto, S., Kendelewicz, T., Newberg, J. T., Ketteler, G., Starr, D. E., Mysak, E. R., Andersson, K. J., Ogasawara, H., Bluhm, H., Salmeron, M., Brown, G. E., Nilsson, A.Peroxide-like intermediate observed at hydrogen rich condition on Pt(111) after interaction with oxygenMacNaughton, J. The platinum-oxygen bond order was investigated by oxygen atom projection in the occupied and unoccupied space using X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS).The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal correlation terms. We recently reported [M. Dell'Angela et al.

Sources of uncertainty from statistical noise, Q-range, Compton scattering, and self-scattering are discussed.

Our calculated spectra reproduce the experimental Auger spectra except for the Franck-Condon vibrational structure which is not included in the procedure. Together with internal s-p rehybridization this minimizes the repulsive charge overlap of the connecting oxygen and hydrogen atoms, which is essential for a strong attractive electrostatic interaction.

We find that atomic hydrogen creates C-H bonds with the carbon atoms in the nanotube walls, and such C-H bonds can be completely broken by heating to 600 degrees C. We demonstrate approximately 65 +/- 15 at % hydrogenation of carbon atoms in the single-walled carbon nanotubes, which is equivalent to 5.1 +/- 1.2 wt % hydrogen capacity.

Dangling H-bonds are provided by molecules with their plane oriented vertically, or by OH groups formed by the partial dissociation of water. STM images show that the mixed H(2)O-OH structures consist of long narrow stripes aligned with the three crystallographic directions perpendicular to the close-packed atomic rows of the Ru(0001) substrate. The optimized geometry was then utilized to calculate STM images for comparison with the experiment.We use the reverse Monte Carlo modeling technique to fit two extreme structure models for water to available x-ray and neutron diffraction data in q space as well as to the electric field distribution as a representation of the OH stretch Raman spectrum of dilue HOD in D(2)O; the internal geometries were fitted to a quantum distribution. Serious discrepancies with structures based on current molecular dynamics simulations are observed.The adsorption of octane on Cu(110) was studied by x-ray absorption and x-ray emission spectroscopy, in combination with spectrum calculations in the framework of density functional theory, as a model system for alkane adsorption on transition metals. This suggests the possibility that the new functionals may be reliable and that instead larger-scale simulations in the NPT ensemble, where the density is allowed to fluctuate in accordance with proposals for supercooled water, could resolve the apparent discrepancy with the measured PCF.The oxidation of Pt(111) at near-ambient O2 pressures has been followed in situ using x-ray photoelectron spectroscopy (XPS) and ex situ using x-ray absorption spectroscopy (XAS).

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